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5-[4-(Diphenylmethyl)-1-piperazinyl]-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
CCCOc1ccc(cc1)c2nc(c(o2)N3CCN(CC3)C(c4ccccc4)c5ccccc5)C#N
InChI=1S/C30H30N4O2/c1-2-21-35-26-15-13-25(14-16-26)29-32-27(22-31)30(36-29)34-19-17-33(18-20-34)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,28H,2,17-21H2,1H3
QNSWTGSPOVJECO-UHFFFAOYSA-N
CSID:2851000, http://www.chemspider.com/Chemical-Structure.2851000.html (accessed 06:36, Jul 9, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.65 (Adapted Stein & Brown method) Melting Pt (deg C): 268.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-014 (Modified Grain method) Subcooled liquid VP: 2.4E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.07461 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.338E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -15.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8043 Biowin2 (Non-Linear Model) : 0.9053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5355 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6029 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3310 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5098 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.2E-009 Pa (2.4E-011 mm Hg) Log Koa (Koawin est ): 20.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 937 Octanol/air (Koa) model: 1.79E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.1110 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.759 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.017E+007 Log Koc: 7.305 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.684 (BCF = 4828) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 1.64E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.81E+013 hours (3.254E+012 days) Half-Life from Model Lake : 8.52E+014 hours (3.55E+013 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.3e-006 1.52 1000 Water 1.63 4.32e+003 1000 Soil 66.5 8.64e+003 1000 Sediment 31.9 3.89e+004 0 Persistence Time: 1.19e+004 hr
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